CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111545 (12586)

Formula C₂₃H₂₉NO₃S

MW 399.55

InChIKey UUSHFEVEROROSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 5.7236

PSA 81.56

MR 117.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.84155

PM7_Total_Energy_ev -4466.15992

PM7_Electronic_Energy_ev -39829.05025

PM7_Dipole_Debye 3.46738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 422.69

PM7_COSMO_Volue_cubic_ang 505.16

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.9901788312602675

OPENEYE_Name propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)CC)C(=O)SCC)CCC)C(=O)OCCC

Canonical_SMILES CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1ccccc1)CC

InChI 1/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3

InChI_3D 1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3

AuxInfo 1/0/N:15,16,14,17,20,21,19,23,1,2,3,18,4,5,22,6,9,11,8,7,10,12,13,24,25,26,27,28/E:(10,11)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;;s9;s11s14;s15s18;s16;s21;s17;d10s11;d12;d13;s12s22;s13s23;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;2.6025,2.4976,0;1,-2,0;-5.1954,-1.0088,0;4.9791,-.8835,0;0,-1,0;1.735,2.0001,0;0,-2,0;-4.3301,-.5075,0;-3.4648,-.0063,0;4.1138,-.3822,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-2.5995,.495,0;3.2485,.119,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-5.4461,-.5761,0;-4.9448,-1.4414,0;-5.6281,-1.2594,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-2,0;0,-2.5,0;-4.0795,-.9402,0;-4.5808,-.0749,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.8632,-.8149,0;4.3645,.0504,0;

Duplicates CHEMBL111545

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111545.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111545.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111545.sdf

Formula	C₂₃H₂₉NO₃S
MW	399.55
InChIKey	UUSHFEVEROROSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	5.7236
PSA	81.56
MR	117.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.84155
PM7_Total_Energy_ev	-4466.15992
PM7_Electronic_Energy_ev	-39829.05025
PM7_Dipole_Debye	3.46738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	422.69
PM7_COSMO_Volue_cubic_ang	505.16
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.9901788312602675
OPENEYE_Name	propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)CC)C(=O)SCC)CCC)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1ccccc1)CC
InChI	1/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
InChI_3D	1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
AuxInfo	1/0/N:15,16,14,17,20,21,19,23,1,2,3,18,4,5,22,6,9,11,8,7,10,12,13,24,25,26,27,28/E:(10,11)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;;s9;s11s14;s15s18;s16;s21;s17;d10s11;d12;d13;s12s22;s13s23;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;2.6025,2.4976,0;1,-2,0;-5.1954,-1.0088,0;4.9791,-.8835,0;0,-1,0;1.735,2.0001,0;0,-2,0;-4.3301,-.5075,0;-3.4648,-.0063,0;4.1138,-.3822,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-2.5995,.495,0;3.2485,.119,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-5.4461,-.5761,0;-4.9448,-1.4414,0;-5.6281,-1.2594,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-2,0;0,-2.5,0;-4.0795,-.9402,0;-4.5808,-.0749,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.8632,-.8149,0;4.3645,.0504,0;
Duplicates	CHEMBL111545
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111545.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111545.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111545.sdf